9-hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)-1H,2H,3H,6H-pyrrolo[3,4-c]carbazole-1,3-dione

• ChemBase编号: 4659
• 分子式: C24H20N2O5
• 平均质量: 416.426
• 单一同位素质量: 416.13722175
• SMILES: c1c(c2c(c(=O)[nH]c2=O)c2c1n(c1c2cc(cc1)O)CCCO)c1c(cccc1)OC
• Canonical SMILES: OCCCn1c2ccc(cc2c2c1cc(c1ccccc1OC)c1c2c(=O)[nH]c1=O)O
• InChI: InChI=1S/C24H20N2O5/c1-31-19-6-3-2-5-14(19)15-12-18-20(22-21(15)23(29)25-24(22)30)16-11-13(28)7-8-17(16)26(18)9-4-10-27/h2-3,5-8,11-12,27-28H,4,9-10H2,1H3,(H,25,29,30)
• InChIKey: AOGOZJCRIFBTTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)-1H,2H,3H,6H-pyrrolo[3,4-c]carbazole-1,3-dione
• IUPAC传统名: 9-hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)-2H-pyrrolo[3,4-c]carbazole-1,3-dione
• 别名: 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE

登记号

• PubChem SID: 160968091; 99443477
• PubChem CID: 10364585

理论计算性质

JChem

• Acid pKa: 8.103773
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.5894663
• LogD (pH = 7.4): 2.5124085
• Log P: 2.5905855
• 摩尔折射率: 116.3637 cm^3
• 极化性: 46.987877 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.24
• LOG S: -4.34
• 溶解度: 1.90e-02 g/l

详细说明

DrugBank - DB07006

Drug information: experimental